9360-0240/01 – Material design using HPC resources (DN)
| Gurantor department | CNT - Nanotechnology Centre | Credits | 10 |
| Subject guarantor | Ing. Dominik Legut, Ph.D. | Subject version guarantor | Ing. Dominik Legut, Ph.D. |
| Study level | postgraduate | Requirement | Choice-compulsory type B |
| Year | | Semester | winter + summer |
| | Study language | Czech |
| Year of introduction | 2020/2021 | Year of cancellation | |
| Intended for the faculties | FMT, USP, HGF | Intended for study types | Doctoral |
Subject aims expressed by acquired skills and competences
The aim of the subject is to gain knowledge to manipulate and process enormous data generated by any code of material design at HPC supercomputers of IT4Innovations (GBi, TBi) and to handle quantum-mechanical calculations as well as molecular dynamics suitable for finite pressures and temperatures, i.e. a multiscale approach, from nano to macro world. Such knowledge enables to design materials with required properties.
Teaching methods
Lectures
Individual consultations
Project work
Summary
The aim of the subject is to gain knowledge to manipulate and process enormous data generated by any code of material design at HPC supercomputers of IT4Innovations (GBi, TBi) and to handle quantum-mechanical calculations as well as molecular dynamics suitable for finite pressures and temperatures, i.e. a multiscale approach, from nano to macro world. Such knowledge enables to design materials with required properties.
Compulsory literature:
Recommended literature:
Way of continuous check of knowledge in the course of semester
Exam and successful finishing given project.
E-learning
Other requirements
The successful finish of the given project
Prerequisities
Subject has no prerequisities.
Co-requisities
Subject has no co-requisities.
Subject syllabus:
In first part the manipulation and processing of large data generated by codes running at HPC infrastructure (supercompuers) by regress expressions, sed , awk and perl scripting and languages is introduced. Next, the implementation of the finite temperatures for the thermal and thermodynamic properties, spin-wave for magnetic excitations for the quantum-mechanical calculations are envisaged. For the treatment of disordered materials the knowledge of technique like SQS, CPA, cluster expansion is gained. At last the construction and parametrization of the ineratomic pseudopotentials for the molecular dynamics in order to treat macroscale as well as larger timescales is introduced.
Conditions for subject completion
Occurrence in study plans
Occurrence in special blocks
Assessment of instruction
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